methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate

C26H43F2N3O7 — CID 168976155

IUPACmethyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(O)C(=O)OC)C(C)(C)C
InChIInChI=1S/C26H43F2N3O7/c1-24(2,3)19(30-23(36)38-6)21(34)31-15-26(11-8-7-9-12-26)14-17(31)20(33)29-16(10-13-25(4,27)28)18(32)22(35)37-5/h16-19,32H,7-15H2,1-6H3,(H,29,33)(H,30,36)/t16-,17-,18?,19+/m0/s1
InChIKeyYIFCLODYEBGOFP-WCWDUMNBSA-N
MW547.64 g/mol
LogP2.76
Rot. Bonds9

About methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate

methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate (PubChem CID 168976155) has the molecular formula C26H43F2N3O7 and a molecular weight of 547.64 g/mol. Its IUPAC name is methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate
PubChem CID168976155
Molecular FormulaC26H43F2N3O7
Molecular Weight547.64 g/mol
Exact Mass547.31
IUPAC Namemethyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(O)C(=O)OC)C(C)(C)C
InChIInChI=1S/C26H43F2N3O7/c1-24(2,3)19(30-23(36)38-6)21(34)31-15-26(11-8-7-9-12-26)14-17(31)20(33)29-16(10-13-25(4,27)28)18(32)22(35)37-5/h16-19,32H,7-15H2,1-6H3,(H,29,33)(H,30,36)/t16-,17-,18?,19+/m0/s1
InChIKeyYIFCLODYEBGOFP-WCWDUMNBSA-N
XLogP2.76
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976187
methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976342
methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976172
methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 177381073
(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167481926
tert-butyl N-[(2S)-1-[(6S)-6-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167430324
N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 174284113
methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976232
benzyl (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
CID 171526040
tert-butyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[[2-hydroxy-1-[methyl(prop-2-enyl)amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163877898
methyl N-[(2S)-1-[(2S,3R)-3-cyclohexyl-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976081
methyl N-[(2S)-1-[(2S,4R)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976229

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate?
The IUPAC name of methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate (CID 168976155) is methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate.
What is the SMILES notation for methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate?
The canonical SMILES for methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate is COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(O)C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate?
The InChIKey is YIFCLODYEBGOFP-WCWDUMNBSA-N. The full InChI is InChI=1S/C26H43F2N3O7/c1-24(2,3)19(30-23(36)38-6)21(34)31-15-26(11-8-7-9-12-26)14-17(31)20(33)29-16(10-13-25(4,27)28)18(32)22(35)37-5/h16-19,32H,7-15H2,1-6H3,(H,29,33)(H,30,36)/t16-,17-,18?,19+/m0/s1.
What are the key properties of methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate?
methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate has a molecular weight of 547.64 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate is sourced from PubChem (CID 168976155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).